(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H28N4O3S — CID 162016801

About (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 162016801) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 162016801
• Molecular Formula: C27H28N4O3S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.19
• IUPAC Name: (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc2ccccc2c1CNC1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1
• InChI: InChI=1S/C27H28N4O3S/c1-34-23-11-8-18-4-2-3-5-21(18)22(23)16-29-19-9-6-17(7-10-19)14-25-28-13-12-20(30-25)15-24-26(32)31-27(33)35-24/h2-5,8,11-13,15,17,19,29H,6-7,9-10,14,16H2,1H3,(H,31,32,33)/b24-15-
• InChIKey: YUFFKFWHFZLLGR-IWIPYMOSSA-N
• XLogP: 4.85
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 162016801) is (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc2ccccc2c1CNC1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.

What is the InChIKey of (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YUFFKFWHFZLLGR-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-34-23-11-8-18-4-2-3-5-21(18)22(23)16-29-19-9-6-17(7-10-19)14-25-28-13-12-20(30-25)15-24-26(32)31-27(33)35-24/h2-5,8,11-13,15,17,19,29H,6-7,9-10,14,16H2,1H3,(H,31,32,33)/b24-15-.

What are the key properties of (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 488.61 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162016801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).